On 21/10/2011 4:51 PM, Chandan Choudhury wrote:
On Fri, Oct 21, 2011 at 10:26 AM, Mark Abraham
<[email protected] <mailto:[email protected]>> wrote:
On 21/10/2011 3:25 PM, Chandan Choudhury wrote:
Dear gmx users,
A simulation was performed for 50 ns with
; RUN CONTROL
integrator = md
nsteps = 50000000
dt = 0.001
; OUTPUT CONTROL
nstxout = 1000
nstvout = 1000
nstxtcout = 0
nstlog = 100
nstenergy = 100
The output produced were 0-50.edr, 0-50.trr, 0-50.log,
0-50.pdb state.cpt, state_prev.cpt. The simulation completed
normally.
After 50 ns, I intend to extend for 4 more ns, write the
trajectory file frequently with
Use tpbconv -extend. See
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
I was aware with the tpbconv command. But while using the tpbconv
command, we cannot change the output frequency. If somehow the
trajectory writing frequency can be changed, it will solve my curiosity.
Ah. Well for a new .mdp, you need the combination of nsteps, init_step
and the step number in the .cpt to all make mutual sense, and perhaps
tinit, etc. also. gmxdump -cp may help here. Note that tinit and
init_step refer to the whole simulation, not the start of any
non-initial chunk.
Mark
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